(1S,9R)-11-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216371
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)cc(c5cc4)CCCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H28N2O5/c1-2-3-5-18-11-26(31)33-23-12-20(8-9-21(18)23)32-16-25(30)27-13-17-10-19(15-27)22-6-4-7-24(29)28(22)14-17/h4,6-9,11-12,17,19H,2-3,5,10,13-16H2,1H3
• InChIKey: PSKHULYRLKFARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272281
• PubChem CID: 16406736

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2902067
• LogD (pH = 7.4): 2.2902067
• Log P: 2.2902067
• Molar Refractivity: 126.0319 cm^3
• Polarizability: 47.442696 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds